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(Z)-4-Hydroxytamoxifen
68047-06-3 | DTXSID7022384

Searched by Approved Name: Found 1 result for '(Z)-4-Hydroxytamoxifen'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C26H29NO2

Average Mass: 387.523 g/mol

Monoisotopic Mass: 387.219829 g/mol

Structural Identifiers

IUPAC Name: 4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol

SMILES: CC\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1

InChI String: InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-

InChIKey: TXUZVZSFRXZGTL-QPLCGJKRSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID7022384 (accessed July 22, 2018), (Z)-4-Hydroxytamoxifen

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

5.68 (5)

-

5.82

-

3.35 to 7.35

-

Water Solubility

-

3.06e-03 (4)

-

9.37e-06

-

3.13e-06 to 1.22e-02

mol/L

Density

-

1.09 (2)

-

1.09

-

1.09

g/cm^3

Flash Point

-

256 (2)

-

256

-

247 to 265

°C

Melting Point

-

159 (4)

-

152

-

123 to 211

°C

Boiling Point

-

452 (5)

-

455

-

349 to 514

°C

Surface Tension

-

43.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.91e-07 (4)

-

8.90e-10

-

3.35e-11 to 7.64e-07

mmHg

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

1.05e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

121 (1)

- - - -

cm^3

Molar Volume

-

355 (1)

- - - -

cm^3

Polarizability

-

47.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.68 (5)

5.82

3.35 to 7.35

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.82

Not Available

Not Available

NICEATM

3.35

Not Available

Available

ACD/Labs Consensus

6.44

Not Available

Not Available

ACD/Labs

7.35

Not Available

Not Available

OPERA

5.45

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.06e-03 (4)

9.37e-06

3.13e-06 to 1.22e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.90e-06 mol/L

Not Available

Not Available

NICEATM

1.22e-02 mol/L

Not Available

Available

OPERA

1.48e-05 mol/L

OPERA Model Report

Available

TEST

3.13e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.09 (2)

1.09

1.09

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.09 g/cm^3

Not Available

Not Available

TEST

1.09 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

256 (2)

256

247 to 265

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

265 °C

Not Available

Not Available

TEST

247 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

159 (4)

152

123 to 211

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

211 °C

Not Available

Not Available

NICEATM

123 °C

Not Available

Available

TEST

125 °C

TEST Report

Not Available

OPERA

178 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

452 (5)

455

349 to 514

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

503 °C

Not Available

Not Available

NICEATM

349 °C

Not Available

Available

ACD/Labs

514 °C

Not Available

Not Available

TEST

455 °C

TEST Report

Not Available

OPERA

440 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

43.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.91e-07 (4)

8.90e-10

3.35e-11 to 7.64e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.64e-07 mmHg

Not Available

Available

ACD/Labs

3.35e-11 mmHg

Not Available

Not Available

TEST

8.63e-10 mmHg

TEST Report

Not Available

OPERA

9.17e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.05e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.05e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

121 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

121 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

355 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

355 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

47.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

15300 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.88e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.14e-01 (1)

- - - -

days

Bioconcentration Factor

-

379 (3)

-

247

-

11.1 to 880

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

15300 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

15300 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.88e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.88e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.14e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.14e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

379 (3)

247

11.1 to 880

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

11.1

Not Available

Available

TEST

247

TEST Report

Not Available

OPERA

880

OPERA Model Report

Available

Found 21 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
(Z)-4-Hydroxytamoxifen
4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol
Phenol, 4-[(1Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-
68047-06-3 Active CAS-RN
Phenol, 4-​[(1Z)​-​1-​[4-​[2-​(dimethylamino)​ethoxy]​phenyl]​-​2-​phenyl-​1-​buten-​1-​yl]​-
4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol
Phenol, 4-[(1Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-
Phenol, 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-, (Z)-
4-Hydroxy-(Z)-tamoxifen
ICI 79280
trans-Hydroxytamoxifen
BRN 4910749
trans-4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)phenol
4-((1Z)-1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)phenol
trans-4-Hydroxytamoxifen
UNII-95K54647BZ FDA Registry Number
4-OHT
4-monohydroxytamoxifen
65213-48-1 Deleted CAS-RN
72732-26-4 Deleted CAS-RN
76276-99-8 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

2126th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

4.21e-07

3.38e-05

Ages 12-19

3.32e-07

2.18e-05

Ages 20-65

2.55e-07

2.24e-05

Ages 65+

2.80e-07

2.04e-05

BMI > 30

2.41e-07

1.90e-05

BMI < 30

2.83e-07

1.89e-05

Repro. Age Females

2.76e-07

2.35e-05

Females

2.99e-07

1.84e-05

Males

2.41e-07

1.63e-05

Total

2.90e-07

2.42e-05

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Executive Summary

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